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CHEMBRIDGE-ZINC00470960

 MMsINC code: MMs00626829
Type: Neutral
Formula: C13H12N4OS2
SMILES:   s1c(cnc1NC(=O)CSc1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C13H12N4OS2/c1-8-6-14-12(20-8)17-11(18)7-19-13-15-9-4-2-3-5-10(9)16-13/h2-6H,7H2,1H3,(H,15,16)(H,14,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.398 g/mol  logS: -5.20891  SlogP: 3.05862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0037173  Sterimol/B1: 2.37614  Sterimol/B2: 2.51202  Sterimol/B3: 3.6372
  Sterimol/B4: 4.40164  Sterimol/L: 19.2136 
 
 Surface and Volume Properties
  Accessible surface: 541.031  Positive charged surface: 312.383  Negative charged surface: 228.648  Volume: 267.5
  Hydrophobic surface: 384.48  Hydrophilic surface: 156.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.